4-({2-[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenyl}methyl)morpholine

• ChemBase ID: 482256
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(n(c2c(CN3CCOCC3)cccc2)ccn1)c1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1c1nccn1c1ccccc1CN1CCOCC1
• InChI: InChI=1S/C19H23N5O/c1-2-23-9-7-20-18(23)19-21-8-10-24(19)17-6-4-3-5-16(17)15-22-11-13-25-14-12-22/h3-10H,2,11-15H2,1H3
• InChIKey: OSGBOFVWBNSRDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({2-[2-(1-ethyl-1H-imidazol-2-yl)-1H-imidazol-1-yl]phenyl}methyl)morpholine
• IUPAC Traditional name: 4-({2-[2-(1-ethylimidazol-2-yl)imidazol-1-yl]phenyl}methyl)morpholine
• Synonyms: 1-ethyl-1'-[2-(morpholin-4-ylmethyl)phenyl]-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.50556993
• LogD (pH = 7.4): 2.0916955
• Log P: 2.3236358
• Molar Refractivity: 129.2907 cm^3
• Polarizability: 38.124405 Å^3
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.37
• LOG S: -2.68
• Polar Surface Area: 48.11 Å^2
• Rotatable Bonds: 5